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80724-92-1 | (3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CAS No: 80724-92-1 Catalog No: AG0051Q1 MDL No:
Product Description
Catalog Number:
AG0051Q1
Chemical Name:
(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CAS Number:
80724-92-1
Molecular Formula:
C28H47NO2
Molecular Weight:
429.6783
IUPAC Name:
(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI:
InChI=1S/C28H47NO2/c1-18(6-11-25-29-26(2,3)17-31-25)22-9-10-23-21-8-7-19-16-20(30)12-14-27(19,4)24(21)13-15-28(22,23)5/h18-24,30H,6-17H2,1-5H3/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1
InChI Key:
IWBRPFCTPVMWIJ-CUYCEIPOSA-N
SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC1=NC(CO1)(C)C)C)C)C
Properties
Complexity:
716
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
429.361g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
429.689g/mol
Monoisotopic Mass:
429.361g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
41.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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